#!/bin/csh
#
# [18-IX-2012]
#
#*************************************************************
#
#  Scripts for creating amber input files and libraries
#
#*************************************************************

cd ${PWD}

date


echo "   -. Creating intermediate TI files for glucose: anomer alpha "

cat > leapGLA.med.in << EOF
source leaprc.GLYCAM_06h
loadoff glaVAC.lib
loadoff glbVAC.lib
GLA = loadPDB glaComVAC.pdb
savePDB GLA glaMVAC.pdb
saveamberparm GLA glaMVAC.top glaMVAC.crd
quit
EOF


if ( -f  leap.log ) then
  rm -rf leap.log >& /dev/null
endif

tleap -f leapGLA.med.in >& info_tleap.GLA.med.txt


echo "   -. Creating intermediate TI files for glucose: anomer beta  "

cat > leapGLB.med.in << EOF
source leaprc.GLYCAM_06h
loadoff glbVAC.lib
loadoff glbVAC.lib
GLB = loadPDB glbComVAC.pdb
savePDB GLB glbMVAC.pdb
saveamberparm GLB glbMVAC.top glbMVAC.crd
quit
EOF


if ( -f  leap.log ) then
  rm -rf leap.log >& /dev/null
endif

tleap -f leapGLB.med.in >& info_tleap.GLB.med.txt


echo "   -. Work finished"
 
exit 0